1118
  Mrv0541 02271201072D          

 29 31  0  0  0  0            999 V2000
    6.2432    1.7958    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.0007    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 20  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022580

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

> <INCHI_KEY>
VXOKDLACQICQFA-UHFFFAOYSA-N

> <FORMULA>
C23H25I2NO3

> <MOLECULAR_WEIGHT>
617.2584

> <EXACT_MASS>
616.992380511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.077752722063494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.895565532666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.397976982846428

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
135.01149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-desethylamiodarone

> <CAS>
83409-32-9

> <SYNONYMS>
Desethylamiodarone

$$$$